Mrv0541 02241219232D          

 24 24  0  0  0  0            999 V2000
    3.5706   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.8317   -0.8205    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    2.0929   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4362   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0414   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6974   -1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750   -2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.0406   -0.0004    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.4362   -0.0004    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.1750    0.4100    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0929    1.2310    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317    1.6415    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706   -1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.8205    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8317   -0.0004    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.5706    0.4100    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.7795    2.0519    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    0.6974    1.2310    0.0000 S   0  0  0  0  0  0  0  0  0  0  0  0
    1.5183    1.2310    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -0.1235    1.3130    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  5  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6 11  2  0  0  0  0
  7  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 13  1  0  0  0  0
  9 10  1  0  0  0  0
  9 18  1  0  0  0  0
 11 12  1  0  0  0  0
 12 22  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 14 19  1  0  0  0  0
 15 16  1  0  0  0  0
 17 18  1  0  0  0  0
 18 19  1  0  0  0  0
 19 20  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  2  0  0  0  0
 22 24  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM031755

> <DATABASE_NAME>
chemdb

> <SMILES>
CSCCC\C(SC1OC(CO)C(O)C(O)C1O)=N/OS(O)(=O)=O

> <INCHI_IDENTIFIER>
InChI=1S/C11H21NO9S3/c1-22-4-2-3-7(12-21-24(17,18)19)23-11-10(16)9(15)8(14)6(5-13)20-11/h6,8-11,13-16H,2-5H2,1H3,(H,17,18,19)/b12-7+

> <INCHI_KEY>
ZCZCVJVUJGULMO-KPKJPENVSA-N

> <FORMULA>
C11H21NO9S3

> <MOLECULAR_WEIGHT>
407.481

> <EXACT_MASS>
407.037843345

> <JCHEM_ACCEPTOR_COUNT>
9

> <JCHEM_AVERAGE_POLARIZABILITY>
38.7143766767684

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
5

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
{[(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxy}sulfonic acid

> <ALOGPS_LOGP>
-1.47

> <JCHEM_LOGP>
-2.6372762498584708

> <ALOGPS_LOGS>
-1.78

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
-1

> <JCHEM_PKA>
12.447672738839596

> <JCHEM_PKA_STRONGEST_ACIDIC>
-3.5006623024768366

> <JCHEM_PKA_STRONGEST_BASIC>
-0.2786908706054433

> <JCHEM_POLAR_SURFACE_AREA>
166.11

> <JCHEM_REFRACTIVITY>
87.26129999999998

> <JCHEM_ROTATABLE_BOND_COUNT>
9

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
6.77e+00 g/l

> <JCHEM_TRADITIONAL_IUPAC>
[(E)-[4-(methylsulfanyl)-1-{[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]sulfanyl}butylidene]amino]oxysulfonic acid

> <JCHEM_VEBER_RULE>
0

> <NAME>
Glucoibervirin

> <CAS>
26888-03-9

$$$$